WebMO Job Summary
163: CH3Cl, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
CH
3
Cl
Symmetry
C3V
Basis
6-311+G(2d,p)
RHF Energy
-499.135290434 Hartree
ZPE
0.039999 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-499.092310 Hartree
Enthalpy
-499.091366 Hartree
Free Energy
-499.117895 Hartree
C
v
7.395 cal/mol-K
Entropy
55.836 cal/mol-K
Dipole Moment
2.1887 Debye
Server
10.50.25.25 (19633)
CPU time
30.6 sec
Geometry Sequence Energies
Step
Energy
0
-496.084501325
1
-497.726886639
2
-498.882744692
3
-499.121865305
4
-499.134128141
5
-499.134966210
6
-499.135285202
7
-499.135290434
8
-499.135290434
9
-499.135290434
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
159.47563
5.31953442271
b
13.23278
0.44139802877
c
13.23278
0.44139802877
Partial Charges
Atom
Symbol
Charge
1
C
-0.359036
2
Cl
-0.069997
3
H
0.143011
4
H
0.143011
5
H
0.143011
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
761.2108
47.4109(23.0389)
2
E
1114.1220
2.2097(2.0731)
3
E
1114.1220
2.2097(2.0731)
4
A1
1499.4554
23.7812(0.0381)
5
E
1601.1133
5.5469(6.5738)
6
E
1601.1133
5.5469(6.5738)
7
A1
3221.9897
31.0621(125.0346)
8
E
3322.2663
7.0887(58.9619)
9
E
3322.2663
7.0887(58.9619)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
Make no judgements where you have no compassion. -- Anne McCaffrey